1-[(benzyloxy)carbonyl]piperidine-2-carboxylic acid

• ChemBase ID: 66369
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: N1(C(CCCC1)C(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO4/c16-13(17)12-8-4-5-9-15(12)14(18)19-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,16,17)
• InChIKey: ZSAIHAKADPJIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]piperidine-2-carboxylic acid
• Synonyms: N-Cbz-2-piperidinecarboxylic acid; 1-[(Benzyloxy)carbonyl]piperidine-2-carboxylic acid; N-Carbobenzyloxypiperidine-2-carboxylic acid 95%; 1-[(benzyloxy)carbonyl]piperidine-2-carboxylic acid

Database IDs

• CAS Number: 28697-07-6; 71170-88-2
• MDL Number: MFCD01863568
• PubChem SID: 162032107
• PubChem CID: 4431026

CALCULATED PROPERTIES

• Acid pKa: 3.838395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63601214
• LogD (pH = 7.4): -0.94319445
• Log P: 2.3011339
• Molar Refractivity: 68.4674 cm^3
• Polarizability: 26.778088 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.335

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%